2,4-Dinitroimidazole - CAS 5213-49-0

Catalog:	BB027727
Product Name:	2,4-Dinitroimidazole
CAS:	5213-49-0
Synonyms:	2,5-dinitro-1H-imidazole; 2,5-dinitro-1H-imidazole

Technical Data

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Computed Properties

IUPAC Name:	2,5-dinitro-1H-imidazole
Description:	2,4-Dinitroimidazole (CAS# 5213-49-0) is a reagent that can be used to synthesize (S)-PA 824 (P122500), which is a novel anti-tuberculosis drug.
Molecular Weight:	158.07
Molecular Formula:	C3H2N4O4
Canonical SMILES:	C1=C(NC(=N1)[N+](=O)[O-])[N+](=O)[O-]
InChI:	InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)
InChI Key:	FLDSOXFRYVOGFK-UHFFFAOYSA-N
Boiling Point:	503.1 °C at 760 mmHg
Density:	1.867 g/cm³
MDL:	MFCD00516999
LogP:	1.27250

Publication Number	Title	Priority Date
CN-113061113-A	Preparation method of 4-nitroimidazole	20210407
CN-110483549-B	Preparation method of nitroimidazole pyran antituberculosis drug	20190830
WO-2020202205-A1	Process for the preparation of derivatives of 1,1-dialkylethane-1,2-diols as useful intermediates	20190401
CN-109251115-B	Energetic functionalized graphene oxide and preparation method thereof	20180831
CN-112638920-A	Preparation of ionic liquids	20180615

PMID	Publication Date	Title	Journal
21547546	20120201	A DFT study of aminonitroimidazoles	Journal of molecular modeling
21547547	20120201	An important factor in relation to shock-induced chemistry: resonance energy	Journal of molecular modeling
21279528	20111001	Computational study of proton and methyl cation affinities of imidazole-based highly energetic ionic liquids	Journal of molecular modeling

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Related Functional Groups

Imidazoles

[54004-47-6]
1-Tetradecylimidazole
[64038-58-0]
1-Cyclohexyl-1,3-dihydro-2H-imidazole-2-thione
[1855890-25-3]
Ethyl 1-isopropyl-4-methyl-1H-imidazole-2-carboxylate
[53525-60-3]
Ethyl 1-trityl-1H-imidazole-4-carboxylate
[74478-96-9]
Ethyl 2,4-dibromo-1H-imidazole-5-carboxylate
[76182-29-1]
ethyl 5-chloro-1H-imidazole-4-carboxylate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	183
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.00760456
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	158.00760456
Rotatable Bond Count:	0
Topological Polar Surface Area:	120 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4